4-[(2E,5S,6E)-7-[(2R,3S,4S,5S,6E,10E)-4-hydroxy-5-methoxy-3-methyl-12-oxo-1-oxacyclododeca-6,10-dien-2-yl]-5-methyl-4-oxoocta-2,6-dienyl]piperidine-2,6-dione

C27H37NO7 — CID 44543737

IUPAC4-[(2E,5S,6E)-7-[(2R,3S,4S,5S,6E,10E)-4-hydroxy-5-methoxy-3-methyl-12-oxo-1-oxacyclododeca-6,10-dien-2-yl]-5-methyl-4-oxoocta-2,6-dienyl]piperidine-2,6-dione
SMILESCO[C@H]1/C=C/CC/C=C/C(=O)O[C@@H](/C(C)=C/[C@H](C)C(=O)/C=C/CC2CC(=O)NC(=O)C2)[C@@H](C)[C@@H]1O
InChIInChI=1S/C27H37NO7/c1-17(21(29)11-9-10-20-15-23(30)28-24(31)16-20)14-18(2)27-19(3)26(33)22(34-4)12-7-5-6-8-13-25(32)35-27/h7-9,11-14,17,19-20,22,26-27,33H,5-6,10,15-16H2,1-4H3,(H,28,30,31)/b11-9+,12-7+,13-8+,18-14+/t17-,19-,22-,26-,27-/m0/s1
InChIKeyLQVKRWFHOOILCY-BWJLEZRPSA-N
MW487.59 g/mol
LogP2.97
Rot. Bonds7

About 4-[(2E,5S,6E)-7-[(2R,3S,4S,5S,6E,10E)-4-hydroxy-5-methoxy-3-methyl-12-oxo-1-oxacyclododeca-6,10-dien-2-yl]-5-methyl-4-oxoocta-2,6-dienyl]piperidine-2,6-dione

4-[(2E,5S,6E)-7-[(2R,3S,4S,5S,6E,10E)-4-hydroxy-5-methoxy-3-methyl-12-oxo-1-oxacyclododeca-6,10-dien-2-yl]-5-methyl-4-oxoocta-2,6-dienyl]piperidine-2,6-dione (PubChem CID 44543737) has the molecular formula C27H37NO7 and a molecular weight of 487.59 g/mol. Its IUPAC name is 4-[(2E,5S,6E)-7-[(2R,3S,4S,5S,6E,10E)-4-hydroxy-5-methoxy-3-methyl-12-oxo-1-oxacyclododeca-6,10-dien-2-yl]-5-methyl-4-oxoocta-2,6-dienyl]piperidine-2,6-dione.

Molecular Properties

Compound Name4-[(2E,5S,6E)-7-[(2R,3S,4S,5S,6E,10E)-4-hydroxy-5-methoxy-3-methyl-12-oxo-1-oxacyclododeca-6,10-dien-2-yl]-5-methyl-4-oxoocta-2,6-dienyl]piperidine-2,6-dione
PubChem CID44543737
Molecular FormulaC27H37NO7
Molecular Weight487.59 g/mol
Exact Mass487.26
IUPAC Name4-[(2E,5S,6E)-7-[(2R,3S,4S,5S,6E,10E)-4-hydroxy-5-methoxy-3-methyl-12-oxo-1-oxacyclododeca-6,10-dien-2-yl]-5-methyl-4-oxoocta-2,6-dienyl]piperidine-2,6-dione
SMILESCO[C@H]1/C=C/CC/C=C/C(=O)O[C@@H](/C(C)=C/[C@H](C)C(=O)/C=C/CC2CC(=O)NC(=O)C2)[C@@H](C)[C@@H]1O
InChIInChI=1S/C27H37NO7/c1-17(21(29)11-9-10-20-15-23(30)28-24(31)16-20)14-18(2)27-19(3)26(33)22(34-4)12-7-5-6-8-13-25(32)35-27/h7-9,11-14,17,19-20,22,26-27,33H,5-6,10,15-16H2,1-4H3,(H,28,30,31)/b11-9+,12-7+,13-8+,18-14+/t17-,19-,22-,26-,27-/m0/s1
InChIKeyLQVKRWFHOOILCY-BWJLEZRPSA-N
XLogP2.97
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.59
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2E,5S,6E)-7-[(2R,3S,4S,5S,6E,10E)-4-hydroxy-5-methoxy-3-methyl-12-oxo-1-oxacyclododeca-6,10-dien-2-yl]-5-methyl-4-oxoocta-2,6-dienyl]piperidine-2,6-dione?
The IUPAC name of 4-[(2E,5S,6E)-7-[(2R,3S,4S,5S,6E,10E)-4-hydroxy-5-methoxy-3-methyl-12-oxo-1-oxacyclododeca-6,10-dien-2-yl]-5-methyl-4-oxoocta-2,6-dienyl]piperidine-2,6-dione (CID 44543737) is 4-[(2E,5S,6E)-7-[(2R,3S,4S,5S,6E,10E)-4-hydroxy-5-methoxy-3-methyl-12-oxo-1-oxacyclododeca-6,10-dien-2-yl]-5-methyl-4-oxoocta-2,6-dienyl]piperidine-2,6-dione.
What is the SMILES notation for 4-[(2E,5S,6E)-7-[(2R,3S,4S,5S,6E,10E)-4-hydroxy-5-methoxy-3-methyl-12-oxo-1-oxacyclododeca-6,10-dien-2-yl]-5-methyl-4-oxoocta-2,6-dienyl]piperidine-2,6-dione?
The canonical SMILES for 4-[(2E,5S,6E)-7-[(2R,3S,4S,5S,6E,10E)-4-hydroxy-5-methoxy-3-methyl-12-oxo-1-oxacyclododeca-6,10-dien-2-yl]-5-methyl-4-oxoocta-2,6-dienyl]piperidine-2,6-dione is CO[C@H]1/C=C/CC/C=C/C(=O)O[C@@H](/C(C)=C/[C@H](C)C(=O)/C=C/CC2CC(=O)NC(=O)C2)[C@@H](C)[C@@H]1O.
What is the InChIKey of 4-[(2E,5S,6E)-7-[(2R,3S,4S,5S,6E,10E)-4-hydroxy-5-methoxy-3-methyl-12-oxo-1-oxacyclododeca-6,10-dien-2-yl]-5-methyl-4-oxoocta-2,6-dienyl]piperidine-2,6-dione?
The InChIKey is LQVKRWFHOOILCY-BWJLEZRPSA-N. The full InChI is InChI=1S/C27H37NO7/c1-17(21(29)11-9-10-20-15-23(30)28-24(31)16-20)14-18(2)27-19(3)26(33)22(34-4)12-7-5-6-8-13-25(32)35-27/h7-9,11-14,17,19-20,22,26-27,33H,5-6,10,15-16H2,1-4H3,(H,28,30,31)/b11-9+,12-7+,13-8+,18-14+/t17-,19-,22-,26-,27-/m0/s1.
What are the key properties of 4-[(2E,5S,6E)-7-[(2R,3S,4S,5S,6E,10E)-4-hydroxy-5-methoxy-3-methyl-12-oxo-1-oxacyclododeca-6,10-dien-2-yl]-5-methyl-4-oxoocta-2,6-dienyl]piperidine-2,6-dione?
4-[(2E,5S,6E)-7-[(2R,3S,4S,5S,6E,10E)-4-hydroxy-5-methoxy-3-methyl-12-oxo-1-oxacyclododeca-6,10-dien-2-yl]-5-methyl-4-oxoocta-2,6-dienyl]piperidine-2,6-dione has a molecular weight of 487.59 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E,5S,6E)-7-[(2R,3S,4S,5S,6E,10E)-4-hydroxy-5-methoxy-3-methyl-12-oxo-1-oxacyclododeca-6,10-dien-2-yl]-5-methyl-4-oxoocta-2,6-dienyl]piperidine-2,6-dione is sourced from PubChem (CID 44543737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).